ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate

C13H11N3O3S — CID 15415707

IUPACethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cnc2c3c(C)csc3ncn2c1=O
InChIInChI=1S/C13H11N3O3S/c1-3-19-13(18)8-4-14-10-9-7(2)5-20-11(9)15-6-16(10)12(8)17/h4-6H,3H2,1-2H3
InChIKeyFPIFEOSJTWNDBQ-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.79
Rot. Bonds2

About ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate

ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate (PubChem CID 15415707) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
PubChem CID15415707
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Nameethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cnc2c3c(C)csc3ncn2c1=O
InChIInChI=1S/C13H11N3O3S/c1-3-19-13(18)8-4-14-10-9-7(2)5-20-11(9)15-6-16(10)12(8)17/h4-6H,3H2,1-2H3
InChIKeyFPIFEOSJTWNDBQ-UHFFFAOYSA-N
XLogP1.79
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate with MolForge

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Related Compounds

ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 7454231
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 53483485
ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4737233
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ethyl 7-chloro-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 3932782
ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22397189
ethyl 3-(2-ethoxy-2-oxoethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 16784918
ethyl 8-[(dimethylamino)methyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 121384978
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 56687059
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13302089
ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate (CID 15415707) is ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate is CCOC(=O)c1cnc2c3c(C)csc3ncn2c1=O.
What is the InChIKey of ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate?
The InChIKey is FPIFEOSJTWNDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-3-19-13(18)8-4-14-10-9-7(2)5-20-11(9)15-6-16(10)12(8)17/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate?
ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate has a molecular weight of 289.32 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 15415707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).